N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-chloro-5-acetamidobenzamide

• ChemBase ID: 499830
• Molecular Formular: C15H17ClN4O2S
• Molecular Mass: 352.83908
• Monoisotopic Mass: 352.07607448
• SMILES: c1(C(=O)NCCCc2nc(sc2)N)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCCCc1csc(n1)N)Cl
• InChI: InChI=1S/C15H17ClN4O2S/c1-9(21)19-10-4-5-13(16)12(7-10)14(22)18-6-2-3-11-8-23-15(17)20-11/h4-5,7-8H,2-3,6H2,1H3,(H2,17,20)(H,18,22)(H,19,21)
• InChIKey: WUIKXUAGBIVODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-chloro-5-acetamidobenzamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-chloro-5-acetamidobenzamide
• Synonyms: 5-(acetylamino)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.244603
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6727744
• LogD (pH = 7.4): 1.7342064
• Log P: 1.735053
• Molar Refractivity: 92.6278 cm^3
• Polarizability: 34.048244 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.77
• LOG S: -2.43
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6